2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2015,2016,2018,2019,2020,2021, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 /*! \libinternal \file
40 * This file contains datatypes for energy statistics history.
45 * \ingroup module_mdtypes
48 #ifndef GMX_MDLIB_ENERGYHISTORY_H
49 #define GMX_MDLIB_ENERGYHISTORY_H
54 #include "gromacs/utility/real.h"
60 enum class CheckpointDataOperation;
61 template<CheckpointDataOperation operation>
65 //! \brief Energy history for delta_h histograms in between energy file frames
66 class delta_h_history_t
69 //! Vector (size number of intermediate data points) of vector of Hamiltonian differences for each foreign lambda
70 std::vector<std::vector<real>> dh;
71 //! The start time of these energy diff blocks
73 //! Lambda at start time
75 //! Whether the lambda value is set. Here for backward-compatibility.
76 bool start_lambda_set;
78 //! Read / write data from / to checkpoint object
79 template<gmx::CheckpointDataOperation operation>
80 void doCheckpoint(gmx::CheckpointData<operation> checkpointData);
82 delta_h_history_t() : start_time(0), start_lambda(0), start_lambda_set(false) {}
86 //! \brief Energy statistics history, only used for output and reporting
90 int64_t nsteps; //! The number of steps in the history
91 int64_t nsum; //! Nr. of steps in the ener_ave and ener_sum
92 std::vector<double> ener_ave; //! Energy terms difference^2 sum to get fluctuations
93 std::vector<double> ener_sum; //! Energy terms sum
94 int64_t nsteps_sim; //! The number of steps in ener_sum_sim
95 int64_t nsum_sim; //! The number of frames in ener_sum_sim
96 std::vector<double> ener_sum_sim; //! Energy term history sum of the whole sim
98 //! History for energy difference for foreign lambdas (useful for BAR)
99 std::unique_ptr<delta_h_history_t> deltaHForeignLambdas;
101 //! Read / write data from / to checkpoint object
102 template<gmx::CheckpointDataOperation operation>
103 void doCheckpoint(gmx::CheckpointData<operation> checkpointData);
105 energyhistory_t() : nsteps(0), nsum(0), nsteps_sim(0), nsum_sim(0), ener_sum_sim(0) {}